A large magnetocaloric effect and thermoelectric properties of anti-perovskite SnMn3N material: a DFT study and monte carlo simulation

被引:3
作者
Alaoui, Y. Charif [1 ]
Jabar, A. [2 ]
Tahiri, N. [1 ]
El Bounagui, O. [1 ]
Ez-Zahraouy, H. [1 ]
机构
[1] Mohammed V Univ Rabat, Fac Sci, Dept Phys, Lab Condensed Matter & Interdisciplinary Sci,LaMCS, Rabat, Morocco
[2] Hassan II Univ Casablanca, Fac Sci Ain Chock, LPMAT, Casablanca, Morocco
关键词
Intermetallic compound SnMn3N; Density functional theory (DFT); Monte Carlo (MCs); Magneto-caloric effect; Electronic and magnetic properties; Thermoelectric properties; MAGNETIC-PROPERTIES; AB-INITIO; COMPOUND;
D O I
10.1088/1402-4896/acf079
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
In this paper, we have investigated the electronic, magnetic, magnetocaloric, and thermoelectric properties of the anti-perovskite material SnMn3N using density functional theory (DFT) calculations and Monte Carlo simulations. Weobserved a second-order phase transition at a temperature of T= 480 K. Firstly, we studied the structural and electronic properties of the material. The crystal structure of this material is cubic with a spatial group of Pm3m. Secondly, we examined the magnetocaloric properties of this metallic compound by calculating the magnetic entropy change (Delta S-max) and the relative cooling power (RCP) under different magnetic fields: 1 T, 3 T, and 5 T. The values obtained for these parameters were 19.382 J kg(-1) K-1 and 203.466 J kg(-1) at an external magnetic field of 5 T, respectively. Lastly, we also analyzed the thermoelectric properties of the compound using the BoltzTraP and Gibbs2 methods. Wedetermined that the Seebeck coefficient at room temperature is 17.7766 mu VK-1) and 23.099 mu VK-1) in the transition phase at 480 K. Weare currently conducting measurements of the thermal conductivity and power factor of this material at both room temperature and the transition temperature of 480 K. In summary, this study provides a deeper understanding of the magnetocaloric, thermoelectric, and thermal properties of the SnMn3N material, which can potentially be utilized in the development of more efficient cooling systems.
引用
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页数:16
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共 59 条
[11]   Unusual Electrical Transport Driven by the Competition between Antiferromagnetism and Ferromagnetism in Antiperovskite Mn3Zn1-xCoxN [J].
Chu, Lihua ;
Ding, Lei ;
Wang, Cong ;
Li, Meicheng ;
Guo, Yanjiao ;
Liu, Zhuohai .
MATERIALS, 2018, 11 (02)
[12]   Frustrated Triangular Magnetic Structures of Mn3ZnN: Applications in Thermal Expansion [J].
Deng, Sihao ;
Sun, Ying ;
Wang, Lei ;
Shi, Zaixin ;
Wu, Hui ;
Huang, Qingzhen ;
Yan, Jun ;
Shi, Kewen ;
Hu, Pengwei ;
Zaoui, Ali ;
Wang, Cong .
JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (44) :24983-24990
[13]   Enhanced refrigerant capacity and Curie temperature of amorphous Gd60Fe20Al20 microwires [J].
Duc, N. T. M. ;
Shen, H. X. ;
Clements, E. M. ;
Thiabgoh, O. ;
Sanchez Llamazares, J. L. ;
Sanchez-Valdes, C. F. ;
Huong, N. T. ;
Sun, J. F. ;
Srikanth, H. ;
Phan, M. H. .
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 807
[14]   Ab Initio Study of Carrier Mobility, Thermodynamic and Thermoelectric Properties of Kesterite Cu2ZnGeS4 [J].
El Hamdaoui, Jawad ;
Kria, Mohamed ;
Lakaal, Kamal ;
El-Yadri, Mohamed ;
Feddi, El Mustapha ;
Rejas, Liliana Pedraja ;
Perez, Laura M. ;
Diaz, Pablo ;
Mora-Ramos, Miguel E. ;
Laroze, David .
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2022, 23 (21)
[15]   Structural, electronic, magnetic, and magnetocaloric properties in metallic antiperovskite compound Mn3GaC [J].
Ennassiri, N. ;
Tahiri, N. ;
El Bounagui, O. ;
Ez-Zahraouy, H. ;
Benyoussef, A. .
MATERIALS RESEARCH BULLETIN, 2018, 98 :335-339
[16]   Electronic, Magnetic Properties and Magnetocaloric Effect of La2SrMn2O7 Bilayer Manganite: An Ab Initio calculations and Monte Carlo Study [J].
Erchidi Elyacoubi, A. S. ;
Masrour, R. ;
Jabar, A. ;
Hlil, E. K. .
JOURNAL OF LOW TEMPERATURE PHYSICS, 2021, 203 (5-6) :419-429
[17]   Structural, magnetic and transport properties of Mn3.1Sn0.9 and Mn3.1Sn0.9N compounds [J].
Feng, W. J. ;
Li, D. ;
Ren, W. J. ;
Li, Y. B. ;
Li, W. F. ;
Li, J. ;
Zhang, Y. Q. ;
Zhang, Z. D. .
JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 437 (1-2) :27-33
[18]   MAGNETIC STUDIES OF METALLIC PEROVSKITE-TYPE COMPOUNDS OF MANGANESE [J].
FRUCHART, D ;
BERTAUT, EF .
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1978, 44 (03) :781-791
[19]   MAGNETIC-PROPERTIES OF METALLIC PEROVSKITE COMPOUNDS MN3MX [J].
FRUCHART, D .
PHYSICA B & C, 1977, 86 (JAN-M) :423-425
[20]   Electronic, magnetic, elastic and thermodynamic properties of antiperovskite metallic compounds Mn3XN (X = Ni, Pd, Pt): A DFT study [J].
Gao, Zhong-yue ;
Wang, Wei ;
Sun, Lei ;
Wang, Feng .
SOLID STATE COMMUNICATIONS, 2022, 354